2021-01-25 17:35:21 +01:00
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$comment
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SCF_GUESS
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$end
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$molecule
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0 3
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C -1.47868321 -1.27004715 0.00000000
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C 1.47868321 -1.27004715 0.00000000
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C -1.47868321 1.27004715 0.00000000
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C 1.47868321 1.27004715 0.00000000
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H -2.91448237 -2.70994518 -0.00000000
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H 2.91448237 -2.70994518 0.00000000
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H -2.91448237 2.70994518 0.00000000
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H 2.91448237 2.70994518 -0.00000000
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$end
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$rem
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JOBTYPE = sp
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METHOD = B3LYP
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2021-02-01 07:22:00 +01:00
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BASIS = aug-cc-pVDZ
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2021-01-25 17:35:21 +01:00
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SCF_CONVERGENCE = 9
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THRESH = 12
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MAX_SCF_CYCLES = 100
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UNRESTRICTED = TRUE
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RPA = FALSE
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$end
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@@@@@
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$comment
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SF-B3LYP
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$end
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$molecule
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read
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$end
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$rem
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JOBTYPE = sp
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METHOD = B3LYP
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BASIS = aug-cc-pVQZ
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SCF_CONVERGENCE = 9
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THRESH = 12
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MAX_SCF_CYCLES = 100
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MAX_CIS_CYCLES = 100
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SPIN_FLIP = TRUE
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UNRESTRICTED = TRUE
|
2021-01-29 08:03:48 +01:00
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CIS_N_ROOTS = 10
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2021-01-25 17:35:21 +01:00
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CIS_SINGLETS = TRUE
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CIS_TRIPLETS = TRUE
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RPA = FALSE
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SCF_GUESS = READ
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$end
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